2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide

C40H44N6O4 — CID 52914803

IUPAC2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)nc3c2n1
InChIInChI=1S/C40H44N6O4/c47-39(41-31-11-15-33(16-12-31)49-27-25-45-21-3-1-4-22-45)35-19-9-29-7-8-30-10-20-36(44-38(30)37(29)43-35)40(48)42-32-13-17-34(18-14-32)50-28-26-46-23-5-2-6-24-46/h7-20H,1-6,21-28H2,(H,41,47)(H,42,48)
InChIKeySVXMTKHVKFOUQU-UHFFFAOYSA-N
MW672.83 g/mol
LogP7.02
Rot. Bonds12

About 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 52914803) has the molecular formula C40H44N6O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID52914803
Molecular FormulaC40H44N6O4
Molecular Weight672.83 g/mol
Exact Mass672.34
IUPAC Name2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)nc3c2n1
InChIInChI=1S/C40H44N6O4/c47-39(41-31-11-15-33(16-12-31)49-27-25-45-21-3-1-4-22-45)35-19-9-29-7-8-30-10-20-36(44-38(30)37(29)43-35)40(48)42-32-13-17-34(18-14-32)50-28-26-46-23-5-2-6-24-46/h7-20H,1-6,21-28H2,(H,41,47)(H,42,48)
InChIKeySVXMTKHVKFOUQU-UHFFFAOYSA-N
XLogP7.02
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide (CID 52914803) is 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide is O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)nc3c2n1.
What is the InChIKey of 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is SVXMTKHVKFOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O4/c47-39(41-31-11-15-33(16-12-31)49-27-25-45-21-3-1-4-22-45)35-19-9-29-7-8-30-10-20-36(44-38(30)37(29)43-35)40(48)42-32-13-17-34(18-14-32)50-28-26-46-23-5-2-6-24-46/h7-20H,1-6,21-28H2,(H,41,47)(H,42,48).
What are the key properties of 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 672.83 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 52914803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).